(2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 198248
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H19NO6/c1-9-14(24-8-15(20)19-10(2)17(21)22)7-6-12-11-4-3-5-13(11)18(23)25-16(9)12/h6-7,10H,3-5,8H2,1-2H3,(H,19,20)(H,21,22)/t10-/m0/s1
• InChIKey: SSLMIWNSVLNZNY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164254158
• PubChem CID: 6851170

CALCULATED PROPERTIES

• Acid pKa: 3.2864416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4393521
• LogD (pH = 7.4): -1.6725763
• Log P: 1.756362
• Molar Refractivity: 87.8729 cm^3
• Polarizability: 33.953384 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds